(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C27H33NO8 — CID 108701837

IUPAC(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCOC(C)C)C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H33NO8/c1-15(2)36-11-10-28-23(17-13-20(33-5)26(35-7)21(14-17)34-6)22(25(30)27(28)31)24(29)18-12-16(3)8-9-19(18)32-4/h8-9,12-15,23,29H,10-11H2,1-7H3/b24-22+
InChIKeyPLTLHPDYJYRJAT-ZNTNEXAZSA-N
MW499.56 g/mol
LogP3.88
Rot. Bonds10

About (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108701837) has the molecular formula C27H33NO8 and a molecular weight of 499.56 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108701837
Molecular FormulaC27H33NO8
Molecular Weight499.56 g/mol
Exact Mass499.22
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCOC(C)C)C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H33NO8/c1-15(2)36-11-10-28-23(17-13-20(33-5)26(35-7)21(14-17)34-6)22(25(30)27(28)31)24(29)18-12-16(3)8-9-19(18)32-4/h8-9,12-15,23,29H,10-11H2,1-7H3/b24-22+
InChIKeyPLTLHPDYJYRJAT-ZNTNEXAZSA-N
XLogP3.88
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108640795
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108637828
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701796
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702785
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643674
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702811
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701854
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108696963
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616331
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618437
(4E)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615164
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108691514

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108701837) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCOC(C)C)C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PLTLHPDYJYRJAT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H33NO8/c1-15(2)36-11-10-28-23(17-13-20(33-5)26(35-7)21(14-17)34-6)22(25(30)27(28)31)24(29)18-12-16(3)8-9-19(18)32-4/h8-9,12-15,23,29H,10-11H2,1-7H3/b24-22+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.56 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).